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mtrl-th1995★ 37 cited
Ferroelectric Phase Transitions from First Principles
K. M. Rabe, U. V. Waghmare
An effective Hamiltonian for the ferroelectric transition in is constructed from first-principles density-functional-theory total-energy and linear-response calculations…
mtrl-th1995★ 786 cited
First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3
W. Zhong, David Vanderbilt, K. M. Rabe
We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO. Our approach takes advantage of two features of these transitions: the structu…